Article ID Journal Published Year Pages File Type
1544705 Physica E: Low-dimensional Systems and Nanostructures 2013 5 Pages PDF
Abstract

•We calculated vertical and adiabatic ionization potentials for a series of SWCNTs.•The SWCNTs aromaticity influence on ionization potentials was observed.•We examine changes in the structure of SWCNTs upon ionization.

Adiabatic and vertical ionization potentials (IPs) of single-walled carbon nanotubes (SWCNTs) as a function of length were determined by using density functional theory. The correlation between periodic oscillations of SWCNTs local aromaticity and the values of IPs was founded. In the case of short SWCNTs an appreciable gap between vertical and adiabatic IPs was observed, whereas for longer nanotubes these values are almost equal. It was also established that the HOMO electron density distribution in neutral SWCNTs affects on SWCNT lengths upon ionization.

Related Topics
Physical Sciences and Engineering Materials Science Electronic, Optical and Magnetic Materials
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